============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 5 0.840 -7.931 52.126 -18.377 -99.200 -91.000 TYR 26 0.840 -7.400 56.573 -13.325 -99.200 -91.000 TYR 43 0.840 2.152 68.512 -5.484 -99.200 -91.000 PHE 46 1.000 -10.760 65.670 -12.061 -99.200 -91.000 PHE 49 1.000 -1.524 63.279 -19.401 -99.200 -91.000 TRP 51 1.040 1.035 62.148 -10.340 -99.200 -91.000 TRP6 51 1.020 1.373 59.817 -10.038 -99.200 -91.000 TRP 58 1.040 0.023 56.022 -13.112 -99.200 -91.000 TRP6 58 1.020 -2.329 56.142 -13.331 -99.200 -91.000 PHE 61 1.000 2.084 49.787 -12.185 -99.200 -91.000 TYR 66 0.840 -1.450 45.032 -9.789 -99.200 -91.000 PHE 77 1.000 -5.868 71.139 -7.234 -99.200 -91.000 PHE 83 1.000 -2.093 70.964 2.090 -99.200 -91.000 HIS 86 0.900 4.494 67.173 5.615 -99.200 -91.000 TRP 99 1.040 -14.679 54.112 0.591 -99.200 -91.000 TRP6 99 1.020 -13.846 54.101 -1.635 -99.200 -91.000 TRP 105 1.040 -14.317 48.913 -6.470 -99.200 -91.000 TRP6 105 1.020 -12.251 49.885 -5.832 -99.200 -91.000 PHE 113 1.000 1.395 53.909 -8.598 -99.200 -91.000 TYR 117 0.840 2.247 66.172 0.705 -99.200 -91.000 TRP 123 1.040 8.446 56.075 3.742 -99.200 -91.000 TRP6 123 1.020 8.967 53.782 4.071 -99.200 -91.000 TYR 146 0.840 14.773 69.276 12.315 -99.200 -91.000 TRP 150 1.040 8.991 70.323 5.482 -99.200 -91.000 TRP6 150 1.020 8.751 71.255 3.315 -99.200 -91.000 TYR 151 0.840 14.082 73.521 10.437 -99.200 -91.000 TRP 165 1.040 5.775 71.733 -1.409 -99.200 -91.000 TRP6 165 1.020 4.408 71.597 0.516 -99.200 -91.000 PHE 188 1.000 -0.899 82.463 -10.995 -99.200 -91.000 TRP 219 1.040 3.135 73.213 7.790 -99.200 -91.000 TRP6 219 1.020 4.589 73.455 5.928 -99.200 -91.000 HIS 227 0.900 7.529 74.436 16.635 -99.200 -91.000 TRP 234 1.040 10.081 70.106 13.177 -99.200 -91.000 TRP6 234 1.020 9.318 70.200 10.941 -99.200 -91.000 PHE 240 1.000 14.687 56.241 10.472 -99.200 -91.000 TRP 256 1.040 23.670 58.664 -6.996 -99.200 -91.000 TRP6 256 1.020 23.791 57.497 -4.942 -99.200 -91.000 TYR 257 0.840 24.306 65.414 -8.199 -99.200 -91.000 PHE 260 1.000 11.781 64.750 -0.032 -99.200 -91.000 PHE 268 1.000 17.596 48.875 0.833 -99.200 -91.000 TRP 284 1.040 17.523 60.323 -12.264 -99.200 -91.000 TRP6 284 1.020 16.803 58.308 -11.264 -99.200 -91.000 HIS 286 0.900 11.666 66.186 -5.271 -99.200 -91.000 PHE 298 1.000 25.379 62.698 -13.965 -99.200 -91.000 TYR 304 0.840 12.141 57.466 -12.993 -99.200 -91.000 HIS 313 0.900 7.691 51.204 -9.138 -99.200 -91.000 PHE 316 1.000 7.923 45.976 -3.903 -99.200 -91.000 PHE 317 1.000 3.083 48.090 -6.673 -99.200 -91.000 HIS 320 0.900 6.559 41.656 -1.637 -99.200 -91.000 PHE 337 1.000 24.207 56.648 -14.254 -99.200 -91.000 TRP 344 1.040 21.098 52.848 -14.793 -99.200 -91.000 TRP6 344 1.020 20.049 53.573 -12.799 -99.200 -91.000 TRP 350 1.040 22.619 52.573 0.970 -99.200 -91.000 TRP6 350 1.020 24.080 53.641 -0.563 -99.200 -91.000 TYR 357 0.840 31.416 53.050 6.092 -99.200 -91.000 PHE 360 1.000 40.820 59.478 0.781 -99.200 -91.000 TYR 361 0.840 43.542 61.347 8.652 -99.200 -91.000 TYR 390 0.840 35.946 80.036 6.898 -99.200 -91.000 TYR 392 0.840 28.590 83.006 7.777 -99.200 -91.000 PHE 407 1.000 10.033 73.814 -4.859 -99.200 -91.000 HIS 408 0.900 18.904 79.670 -5.952 -99.200 -91.000 HIS 421 0.900 36.727 75.707 -7.073 -99.200 -91.000 TYR 429 0.840 41.171 71.919 3.418 -99.200 -91.000 PHE 449 1.000 39.710 67.226 15.891 -99.200 -91.000 PHE 459 1.000 32.912 75.872 11.425 -99.200 -91.000 PHE 467 1.000 34.360 65.432 -14.702 -99.200 -91.000 TYR 484 0.840 19.787 73.087 16.190 -99.200 -91.000 TYR 500 0.840 33.114 73.712 21.052 -99.200 -91.000 PHE 513 1.000 35.846 61.331 -6.492 -99.200 -91.000 HIS 517 0.900 37.731 62.812 -13.463 -99.200 -91.000 PHE 528 1.000 20.553 82.869 1.445 -99.200 -91.000 TYR 531 0.840 21.660 72.822 4.115 -99.200 -91.000 HIS 557 0.900 41.758 75.124 15.335 -99.200 -91.000 HIS 562 0.900 43.894 70.437 17.483 -99.200 -91.000 HIS 565 0.900 38.610 62.058 10.080 -99.200 -91.000